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Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3428-3439

2018

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Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1

Angewandte Chemie (International ed.), 2020-06, Vol.59 (26), p.10514-10518

International ed. in English, 2020

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Modular Approach to the Synthesis of Two-Dimensional Angular Fused Acenes

Organic letters, 2020-03, Vol.22 (5), p.1698-1702

2020

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The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State

Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.912

2022

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Carbon Origami via an Alumina‐Assisted Cyclodehydrofluorination Strategy

Chemistry : a European journal, 2021-04, Vol.27 (20), p.6223-6229

2021

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Stability of Hydroxylated α‑Fe2O3(0001) Surfaces

ACS omega, 2024-08, Vol.9 (33), p.35449-35457

2024

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Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study

Crystals (Basel), 2023-06, Vol.13 (6), p.909

2023

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Analytical Model of CVD Growth of Graphene on Cu(111) Surface

Nanomaterials (Basel, Switzerland), 2022-08, Vol.12 (17), p.2963

2022

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Coronenohelicenes with Dynamic Chirality

Chemistry : a European journal, 2020-11, Vol.26 (62), p.14100-14108

2020

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Alumina-Mediated π‑Activation of Alkynes

Journal of the American Chemical Society, 2021-09, Vol.143 (37), p.15420-15426

2021

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DNA-Dye-Conjugates: Conformations and Spectra of Fluorescence Probes

PloS one, 2016-07, Vol.11 (7), p.e0160229-e0160229

2016

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Alumina-mediated soft propargylic C-H activation in unactivated alkynes

Green chemistry : an international journal and green chemistry resource : GC, 2022-06, Vol.24 (12), p.4761-4765

2022

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Frontispiece: Coronenohelicenes with Dynamic Chirality

Chemistry : a European journal, 2020-11, Vol.26 (62), p.n/a

2020

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Oxidative Electrocyclization of Diradicaloids: C–C Bonds for Free or How to Use Biradical Character for π‑Extension

Organic letters, 2020-08, Vol.22 (15), p.5741-5745

2020

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Modeling CoCu Nanoparticles Using Neural Network-Accelerated Monte Carlo Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (50), p.9440-9446

2022

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π‐Extended Diaza[7]helicenes by Hybridization of Naphthalene Diimides and Hexa‐peri‐hexabenzocoronenes

Chemistry : a European journal, 2021-02, Vol.27 (7), p.2332-2341

2021

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A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules

Chemphyschem, 2019-01, Vol.20 (1), p.92-102

2019

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Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling

Advanced materials (Weinheim), 2019-06, Vol.31 (26), p.e1807381-n/a

2019

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Highly Efficient Low-loaded PdOx/AlSiOx Catalyst for Ethylene Dimerization

Angewandte Chemie International Edition, 2024-08, p.e202410646

2024

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Trends in the Activation of Light Alkanes on Transition-Metal Surfaces

Journal of physical chemistry. C, 2020-12, Vol.124 (50), p.27503-27510

2020

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Shape-Selective Synthesis of Intermetallic Pd3Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide

ACS catalysis, 2021-02, Vol.11 (4), p.2288-2301

2021

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Fractal-seaweeds type functionalization of graphene

Carbon (New York), 2020-03, Vol.158, p.435-448

2020

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Superhalogen and Superacid

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2293-2300

2019

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Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces

Journal of physical chemistry. C, 2020-02, Vol.124 (5), p.3171-3176

2020

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Accurate Intermolecular Potential for the C 60 Dimer: The Performance of Different Levels of Quantum Theory

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.274-285

2017

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Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy

Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1

Modular Approach to the Synthesis of Two-Dimensional Angular Fused Acenes

The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State

Carbon Origami via an Alumina‐Assisted Cyclodehydrofluorination Strategy

Stability of Hydroxylated α‑Fe2O3(0001) Surfaces

Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study

Analytical Model of CVD Growth of Graphene on Cu(111) Surface

Coronenohelicenes with Dynamic Chirality

Alumina-Mediated π‑Activation of Alkynes

DNA-Dye-Conjugates: Conformations and Spectra of Fluorescence Probes

Alumina-mediated soft propargylic C-H activation in unactivated alkynes

Frontispiece: Coronenohelicenes with Dynamic Chirality

Oxidative Electrocyclization of Diradicaloids: C–C Bonds for Free or How to Use Biradical Character for π‑Extension

Modeling CoCu Nanoparticles Using Neural Network-Accelerated Monte Carlo Simulations

π‐Extended Diaza[7]helicenes by Hybridization of Naphthalene Diimides and Hexa‐peri‐hexabenzocoronenes

A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules

Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling

Highly Efficient Low-loaded PdOx/AlSiOx Catalyst for Ethylene Dimerization

Trends in the Activation of Light Alkanes on Transition-Metal Surfaces

Shape-Selective Synthesis of Intermetallic Pd3Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide

Fractal-seaweeds type functionalization of graphene

Superhalogen and Superacid

Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces

Accurate Intermolecular Potential for the C 60 Dimer: The Performance of Different Levels of Quantum Theory

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